2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one

C20H23ClN5O5P — CID 145046038

IUPAC2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
SMILESC=CCC(=O)COP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1
InChIInChI=1S/C20H23ClN5O5P/c1-2-4-16(27)11-31-32(30-10-14-5-3-6-15(21)9-14)13-29-8-7-26-12-23-17-18(26)24-20(22)25-19(17)28/h2-3,5-6,9,12H,1,4,7-8,10-11,13H2,(H3,22,24,25,28)
InChIKeySEQHJAWYLQPEFX-UHFFFAOYSA-N
MW479.86 g/mol
LogP3.02
Rot. Bonds13

About 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one

2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one (PubChem CID 145046038) has the molecular formula C20H23ClN5O5P and a molecular weight of 479.86 g/mol. Its IUPAC name is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
PubChem CID145046038
Molecular FormulaC20H23ClN5O5P
Molecular Weight479.86 g/mol
Exact Mass479.11
IUPAC Name2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
SMILESC=CCC(=O)COP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1
InChIInChI=1S/C20H23ClN5O5P/c1-2-4-16(27)11-31-32(30-10-14-5-3-6-15(21)9-14)13-29-8-7-26-12-23-17-18(26)24-20(22)25-19(17)28/h2-3,5-6,9,12H,1,4,7-8,10-11,13H2,(H3,22,24,25,28)
InChIKeySEQHJAWYLQPEFX-UHFFFAOYSA-N
XLogP3.02
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.86
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-9-[2-[[(3-chlorophenyl)methoxy-phenacyloxyphosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046158
2-amino-9-[2-[[2-oxobutoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045952
2-amino-9-[2-[[(3-bromophenyl)methoxy-[2-(3,4-dimethoxyphenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045812
[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxymethyl (4-fluorophenyl) carbonate
CID 145045864
2-amino-9-[2-[[(3-chlorophenyl)methoxy-[[5-(3,3-difluorocyclopentyl)-2-oxo-1,3-dioxol-4-yl]methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045957
2-amino-9-[2-[[[5-(4-chlorophenyl)-2-oxo-1,3-dioxol-4-yl]methoxy-[(3-fluorophenyl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046134
2-amino-9-[2-[[(3-fluoro-4-methoxyphenyl)methoxy-[2-(4-fluorophenyl)-2-oxoethoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145046153
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-bromophenyl)methoxy]phosphanyl]oxyethyl] 4-fluorobenzenecarbothioate
CID 145045858
S-[2-[2-(2-amino-6-oxo-1H-purin-9-yl)ethoxymethyl-[(3-fluorophenyl)methoxy]phosphanyl]oxyethyl] 4-methylbenzenecarbothioate
CID 145046111
2-amino-9-[2-[2-[(3-chlorophenyl)methoxy-(2-cyclohexyl-2-oxoethoxy)phosphoryl]ethoxy]ethyl]-1H-purin-6-one
CID 136953866
2-amino-9-[2-[[2-methylsulfanylethoxy(phenylmethoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one;2,2-dimethylpropanal
CID 145046107
2-amino-9-[2-[[(3-fluorophenyl)methoxy-[(5-nitrofuran-2-yl)methoxy]phosphanyl]methoxy]ethyl]-1H-purin-6-one
CID 145045839

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one (CID 145046038) is 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one is C=CCC(=O)COP(COCCn1cnc2c(=O)[nH]c(N)nc21)OCc1cccc(Cl)c1.
What is the InChIKey of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one?
The InChIKey is SEQHJAWYLQPEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN5O5P/c1-2-4-16(27)11-31-32(30-10-14-5-3-6-15(21)9-14)13-29-8-7-26-12-23-17-18(26)24-20(22)25-19(17)28/h2-3,5-6,9,12H,1,4,7-8,10-11,13H2,(H3,22,24,25,28).
What are the key properties of 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one?
2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one has a molecular weight of 479.86 g/mol, XLogP of 3.02, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-[[(3-chlorophenyl)methoxy-(2-oxopent-4-enoxy)phosphanyl]methoxy]ethyl]-1H-purin-6-one is sourced from PubChem (CID 145046038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).